2-bromo-1-ethoxy-4-(trifluoromethoxy)benzene

• ChemBase ID: 95352
• Molecular Formular: C9H8BrF3O2
• Molecular Mass: 285.0578296
• Monoisotopic Mass: 283.96597616
• SMILES: O(c1c(cc(cc1)OC(F)(F)F)Br)CC
• Canonical SMILES: CCOc1ccc(cc1Br)OC(F)(F)F
• InChI: InChI=1S/C9H8BrF3O2/c1-2-14-8-4-3-6(5-7(8)10)15-9(11,12)13/h3-5H,2H2,1H3
• InChIKey: TUATZBRJLHRCCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-ethoxy-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 2-bromo-1-ethoxy-4-(trifluoromethoxy)benzene
• Synonyms: 2-Bromo-1-ethoxy-4-(trifluoromethoxy)benzene

Database IDs

• MDL Number: MFCD08059525
• PubChem SID: 162082002
• PubChem CID: 18782676

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3722467
• LogD (pH = 7.4): 4.3722467
• Log P: 4.3722467
• Molar Refractivity: 47.9629 cm^3
• Polarizability: 19.781816 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true